HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P43212 (96) | 10.255 | 10.255 | 30.570 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P43212 (96) | 10.094 | 10.094 | 30.887 | 90.00 | 90.00 | 90.00 | -1993.094 eV | 0.70% | Download CIF |
| MACE-OFF | P43212 (96) | 9.896 | 9.896 | 30.297 | 90.00 | 90.00 | 90.00 | -240736.590 kJ/mol | 1.32% | Download CIF |
| UMA Best | P43212 (96) | 10.254 | 10.254 | 30.583 | 90.00 | 90.00 | 90.00 | -1985.039 eV | 0.01% | Download CIF |
| GAFF+MACE | P43212 (96) | 9.973 | 9.973 | 31.079 | 90.00 | 90.00 | 90.00 | -1993.092 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P43212 (96) | 9.913 | 9.913 | 30.451 | 90.00 | 90.00 | 90.00 | -240736.259 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P43212 (96) | 10.038 | 10.038 | 30.782 | 90.00 | 90.00 | 90.00 | -1984.965 eV | 0.82% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.